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PUBCHEM-ZINC02033753

 MMsINC code: MMs02860175
Type: Neutral
Formula: C12H19O3P
SMILES:   P(OCC)(OCC)(=O)C(C)c1ccccc1
InChI:   InChI=1/C12H19O3P/c1-4-14-16(13,15-5-2)11(3)12-9-7-6-8-10-12/h6-11H,4-5H2,1-3H3/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.5472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.255 g/mol  logS: -2.36091  SlogP: 3.039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136255  Sterimol/B1: 2.25196  Sterimol/B2: 3.40524  Sterimol/B3: 4.29871
  Sterimol/B4: 8.31775  Sterimol/L: 13.7891 
 
 Surface and Volume Properties
  Accessible surface: 490.239  Positive charged surface: 327.176  Negative charged surface: 163.064  Volume: 240.75
  Hydrophobic surface: 403.028  Hydrophilic surface: 87.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.